5-phenyl-1,2-oxazole-3-carbohydrazide

• ChemBase ID: 142330
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1ccc(cc1)c1cc(no1)C(=O)NN
• Canonical SMILES: NNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c11-12-10(14)8-6-9(15-13-8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14)
• InChIKey: XBHLFCQJZLLQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2-oxazole-3-carbohydrazide
• IUPAC Traditional name: 5-phenyl-1,2-oxazole-3-carbohydrazide
• Synonyms: 5-Phenylisoxazole-3-carboxylic acid hydrazide; 5-phenylisoxazole-3-carbohydrazide; 5-苯基异噁唑-3-羧酸酰肼

Database IDs

• CAS Number: 90946-22-8
• MDL Number: MFCD06199333
• PubChem SID: 162236560; 24883372
• PubChem CID: 9361723

CALCULATED PROPERTIES

• Acid pKa: 12.272951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8445947
• LogD (pH = 7.4): 0.84502196
• Log P: 0.84503263
• Molar Refractivity: 55.7042 cm^3
• Polarizability: 21.533731 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C; 149-153 °C(lit.)
• Hydrophobicity(logP): 0.974

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H9N3O2

DETAILS

Sigma Aldrich - 645079

Packaging
1, 5 g in glass bottle